UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-[(1-methylpyrazol-3-yl)methyl]spiro[6,7-d (2Z)-2-[[(4-fluorophenyl)methyla…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.01 2.65 -13.81 2 9 0 109 438.463 5 ↓
Mid Mid (pH 6-8) 1.01 3.47 -54.86 1 9 -1 112 437.455 5 ↓
Lo Low (pH 4.5-6) 1.01 4.53 -25.46 3 9 0 110 439.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-(oxazol-4-ylmethyl)spiro[6,7-dihydropyrim (2Z)-2-[[(4-fluorophenyl)methyla…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 -0.23 -13.3 2 9 0 117 425.42 5 ↓
Mid Mid (pH 6-8) 0.85 0.58 -53.71 1 9 -1 120 424.412 5 ↓
Lo Low (pH 4.5-6) 0.85 0.95 -38.47 3 9 1 119 426.428 5 ↓

Parameters Provided:

ring.id = 15036
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 15036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15036&filter.purchasability=annotated

Embed Link to Results